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Title: Materials Data on PH9AuC3ClO3 by Materials Project

Abstract

AuC3PH9O3Cl crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight akos030621936 molecules. Au1- is bonded in a linear geometry to one P5+ and one Cl1- atom. The Au–P bond length is 2.24 Å. The Au–Cl bond length is 2.34 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PAuO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PAuO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PAuO3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. P5+ is bonded to one Au1- and three O2- atoms to form distorted PAuO3 tetrahedra that share cornersmore » with three CH3O tetrahedra. There is two shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Au1- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555921
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; PH9AuC3ClO3; Au-C-Cl-H-O-P
OSTI Identifier:
1269061
DOI:
10.17188/1269061

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PH9AuC3ClO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269061.
Persson, Kristin, & Project, Materials. Materials Data on PH9AuC3ClO3 by Materials Project. United States. doi:10.17188/1269061.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PH9AuC3ClO3 by Materials Project". United States. doi:10.17188/1269061. https://www.osti.gov/servlets/purl/1269061. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1269061,
title = {Materials Data on PH9AuC3ClO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {AuC3PH9O3Cl crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight akos030621936 molecules. Au1- is bonded in a linear geometry to one P5+ and one Cl1- atom. The Au–P bond length is 2.24 Å. The Au–Cl bond length is 2.34 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PAuO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PAuO3 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.46 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PAuO3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. P5+ is bonded to one Au1- and three O2- atoms to form distorted PAuO3 tetrahedra that share corners with three CH3O tetrahedra. There is two shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. Cl1- is bonded in a single-bond geometry to one Au1- atom.},
doi = {10.17188/1269061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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